Enthalpies of Formation of Transition Metal Diborides: A First Principles Study

The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been cor...

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Bibliographic Details
Published in:Crystals (Basel) 2015-12, Vol.5 (4), p.562-582
Main Authors: Colinet, Catherine, Tedenac, Jean-Claude
Format: Article
Language:English
Subjects:
Chemical Sciences
DFT calculations
diborides
electronic density of states
enthalpy of formation
Material chemistry
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Summary:The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms.
ISSN:2073-4352
1542-1406
2073-4352
1563-5287
DOI:10.3390/cryst5040562